ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13743789

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Enamine BB Make on Demand
- BBV-34603116

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	56	0.60	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	8.25	-38.48	2	2	1	26	234.363	8	↓ MOL2 SDF SMILES Flexibase

3630928

Analogs

3630929
32110192
32110193
32119111
32119113

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	-1.89	-42.37	3	3	1	46	286.395	7	↓ MOL2 SDF SMILES Flexibase

3630929

Analogs

32110192
32110193
32119111
32119113
36631477

Draw Identity 99% 90% 80% 70%

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	-1.94	-42.49	3	3	1	46	286.395	7	↓ MOL2 SDF SMILES Flexibase

Analogs

86599

Draw Identity 99% 90% 80% 70%

Popular Name: Alprenolol Alprenolol

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
ADRB3-2-E	Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	4200	0.42	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	1995	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	5.16	-40.25	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.88	-5.22	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

86599

Analogs

3647816
3647817
23

Draw Identity 99% 90% 80% 70%

Popular Name: Alprenolol Alprenolol

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
ADRB3-2-E	Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	4200	0.42	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	1995	0.44	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	5.19	-40.14	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.01	-5.14	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

2380305

Analogs

7538283
34825504
34832387
34832389
34832391

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	55	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	0.38	-46.28	2	2	1	25	304.413	7	↓ MOL2 SDF SMILES Flexibase

13743792

Analogs

39260312

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	12	0.53	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	10.75	-40.57	2	2	1	26	284.423	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = FDFT-4-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'FDFT-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=FDFT-4-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "FDFT-4-E",        
        "target.type": "B10"        

    });
</script>